逐步回归法与PLS-Bootstrap法在肼衍生物与Pu(Ⅳ)反应定量构效关系中的应用  

Application of Stepwise Regression Method and PLS-Bootstrap Method in Quantitative Structure-Activity Relationship of Hydrazine Derivatives and Pu(Ⅳ)Reaction

作　　者：朱晓乐 肖松涛[1] 欧阳应根[1] ZHU Xiao-le;XIAO Song-tao;OUYANG Ying-gen(China Institute of Atomic Energy,P.O.Box 275(26),Beijing 102413,China)

机构地区：[1]中国原子能科学研究院放射化学研究所,北京102413

出　　处：《核化学与放射化学》2020年第2期102-110,共9页Journal of Nuclear and Radiochemistry

基　　金：国家自然科学基金资助项目(21790371)。

摘　　要：钚是一种重要的核材料,在洗锝槽还原试剂的开发过程中,还原试剂与Pu(Ⅳ)的化学反应是关键的影响因素之一,通常要求其与钚几乎不发生反应。为了建立良好的Pu(Ⅳ)与肼衍生物反应的定量构效关系,找到该反应的特征参数,为后续工作提供支撑,采用PLS-Bootstrap法与逐步回归法分别对该反应进行定量构效关系研究,并使用交叉检验和外部检验来对模型进行验证。在疏水性参数作为该反应特征参数的基础上,得到了最高占据轨道能是该反应的又一个特征参数的结果,且疏水性参数与最高占据轨道能的值越大,该反应进行得越慢。Plutonium is an important nuclear material.The chemical reaction of reducing reagents with Pu(Ⅳ)is one of the key influencing factors in the development of reducing reagents in technetium scrubbing stage.It is usually required to react little with hydrazine.In order to establish a good quantitative structure-activity relationship between the reaction of Pu(Ⅳ)and hydrazine derivatives,the characteristic parameters of the reaction were found to provide support for the subsequent work.In this paper,the PLS-Bootstrap method and the stepwise regression method were used to study the quantitative structure-activity relationship of the reaction,and the cross-test and external test were used to verify the model.Based on the hydrophobic parameter as the characteristic parameter of the reaction,it is obtained that the highest occupied orbital energy is another characteristic parameter of the reaction,and the larger the value of the hydrophobic parameter and the highest occupied orbital energy are,the slower the reaction proceeds.

关 键 词：定量构效 肼 偏最小二乘法 钚 

分 类 号：TL241.1[核科学技术—核燃料循环与材料]